EP/C008863/1 - from Lab to Literature and back

Project overview

The Comb-e-Chem e-science project sought to provide an end-to-end knowledge pipeline for chemical data and information from laboratory creation to literature re-use by bringing the state-of-the-art in Computer Science to the workplace of chemistry researchers.The overall aim was to show what could be done and to influence thinking in the area. As a result of its work, new ideas and challenges have emerged consistent with the original aims. The interdisciplinary team of computer scientists, chemists and statisticians, now strengthened and expanded, seeks the support of a Platform Grant to maintain and develop its unique identity and to address new ideas and challenges that have emerged within the wider area of integrated chemical informatics. This will allow us the flexibility to respond rapidly to new developments in the field, for example, with pilot projects to pump prime new funding in the areas such as the smart Laboratory, automation of experimental design and analysis, and the linking of experimental data with calculations and simulations. Overall we will continue to apply the most modern thinking in e-Science to improve the efficiency of knowledge aquisition, dissemination and utilisation using the chemical sciences as an exemplar.

Staff

Lead researchers

Professor Jeremy Frey

Professor of Physical Chemistry

Connect with Jeremy

Email: J.G.Frey@soton.ac.uk

Other researchers

Professor Jonathan Essex

Professor

Research interests

Molecular simulations of biological systems
Computer aided drug discovery
Method development in molecular simulations

Connect with Jonathan

Email: J.W.Essex@soton.ac.uk

Professor Mike Surridge

Professor of Information Technology

Research interests

Computer Networks Security
Automated cyber security risk assessment and management

Connect with Mike

Email: ms8@soton.ac.uk

Emeritus Professor Susan Lewis

Connect with Susan

Email: S.M.Lewis@soton.ac.uk

Professor Dave Woods

Professor of Statistics

Research interests

Design of experiments
Bayesian statistics
Statistical computing

Connect with Dave

Email: D.Woods@soton.ac.uk

Professor Sujit Sahu

Professor of Statistics

Research interests

Applied Bayesian modelling
Bayesian computation
Spatio-temporal data modelling

Connect with Sujit

Email: S.K.Sahu@soton.ac.uk

Collaborating research institutes, centres and groups

Computational Systems Chemistry

Our research covers a broad range of domains from nanoscale materials properties, atmospheric chemistry, through to biological systems.

Research outputs

The evolution of digital chemistry at Southampton

Colin Bird, Simon J. Coles & Jeremy G. Frey, 2015, Molecular Informatics

DOI: 10.1002/minf.201500008

Type: article

ChemTrove: Enabling a generic ELN to support chemistry through the use of transferable plug-ins and online data sources

Aileen E. Day, Simon Coles, Colin Bird, Jeremy Frey, Richard Whitby, Valery E. Tkachenko & Antony J. Williams, 2015, Journal of Chemical Information and Modeling, 55(3), 501-509

DOI: 10.1021/ci5005948

Type: article

Collection, curation, citation at source: Publication@Source 10 years on

Jeremy Frey, Simon Coles, Colin Bird & Cerys Willoughby, 2015, International Journal of Digital Curation, 10(2), 1-11

DOI: 10.2218/ijdc.v10i2.377

Type: article

Scientific and technical data sharing: a trading perspective

Jeremy G. Frey & Colin L. Bird, 2014, Journal of Computer-Aided Molecular Design, 28(10), 989-996

DOI: 10.1007/s10822-014-9785-4

Type: article

A vision and a necessity for the 21st century

Jeremy G. Frey, 2014, Chemistry International, 36(1)